MMsINC Database Search


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MMsINC code: MMs01058209

Type: Neutral
Formula: C₁₆H₁₈N₆

SMILES:

n1ccccc1CNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C16H18N6/c1-2-7-13-21-14-15(18-10-12-6-3-4-8-17-12)19-11-20-16(14)22(13)9-5-1/h3-4,6,8,11H,1-2,5,7,9-10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1567 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -2.75735	SlogP: 3.09257	Reactive groups: 0

Topological Properties
Globularity: 0.0491522	Sterimol/B1: 2.51684	Sterimol/B2: 3.15715	Sterimol/B3: 4.84036
Sterimol/B4: 7.10363	Sterimol/L: 16.0755

Surface and Volume Properties
Accessible surface: 547.432	Positive charged surface: 424.542	Negative charged surface: 122.89	Volume: 285.375
Hydrophobic surface: 433.038	Hydrophilic surface: 114.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.